4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C18H17N3O — CID 66966171

IUPAC4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2cnc3ccccc3c2)c2c1CCCC2
InChIInChI=1S/C18H17N3O/c22-18-15-7-3-2-6-14(15)17(20-21-18)10-12-9-13-5-1-4-8-16(13)19-11-12/h1,4-5,8-9,11H,2-3,6-7,10H2,(H,21,22)
InChIKeyJFGYQMMKUXQFMH-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.79
Rot. Bonds2

About 4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 66966171) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID66966171
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2cnc3ccccc3c2)c2c1CCCC2
InChIInChI=1S/C18H17N3O/c22-18-15-7-3-2-6-14(15)17(20-21-18)10-12-9-13-5-1-4-8-16(13)19-11-12/h1,4-5,8-9,11H,2-3,6-7,10H2,(H,21,22)
InChIKeyJFGYQMMKUXQFMH-UHFFFAOYSA-N
XLogP2.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea
CID 69152197
3-[(4-bromophenyl)methyl]quinoline
CID 67155836
4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 69047856
3-(quinolin-3-ylmethyl)pyrazine-2-carboxamide
CID 174819782
3-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 25006847
N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyrrole-2-carboxamide
CID 69090309
4-ethoxy-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide
CID 69045819
2-oxo-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyridine-3-carboxamide
CID 69090705
3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
CID 154466638
3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(piperidin-2-ylmethyl)benzamide
CID 69043868
3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-(4-propoxyphenyl)benzamide
CID 69042201
(3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione
CID 69317778

Frequently Asked Questions

What is the IUPAC name of 4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 66966171) is 4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one is O=c1[nH]nc(Cc2cnc3ccccc3c2)c2c1CCCC2.
What is the InChIKey of 4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is JFGYQMMKUXQFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c22-18-15-7-3-2-6-14(15)17(20-21-18)10-12-9-13-5-1-4-8-16(13)19-11-12/h1,4-5,8-9,11H,2-3,6-7,10H2,(H,21,22).
What are the key properties of 4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 291.35 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 66966171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).